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BDBM50018600 CHEMBL3290981

SMILES: OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)NC(=O)Cc1ccccc1

InChI Key: InChIKey=MWHVENCCJCTGNP-UHFFFAOYSA-N

Data: 2 KI  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50018600   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018600
PNG
(CHEMBL3290981)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C30H37N3O4/c34-21-25-19-24(8-11-28(25)35)29(36)20-31-15-12-22-6-9-27(10-7-22)33-16-13-26(14-17-33)32-30(37)18-23-4-2-1-3-5-23/h1-11,19,26,29,31,34-36H,12-18,20-21H2,(H,32,37)
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PC cid
PC sid
UniChem
Article
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<1.00E+4n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50018600
PNG
(CHEMBL3290981)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C30H37N3O4/c34-21-25-19-24(8-11-28(25)35)29(36)20-31-15-12-22-6-9-27(10-7-22)33-16-13-26(14-17-33)32-30(37)18-23-4-2-1-3-5-23/h1-11,19,26,29,31,34-36H,12-18,20-21H2,(H,32,37)
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PC sid
UniChem
Article
PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dihydroalprenolol from beta1 receptor (unknown origin) by liquid scintillation counting and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50018600
PNG
(CHEMBL3290981)
Show SMILES OCc1cc(ccc1O)C(O)CNCCc1ccc(cc1)N1CCC(CC1)NC(=O)Cc1ccccc1
Show InChI InChI=1S/C30H37N3O4/c34-21-25-19-24(8-11-28(25)35)29(36)20-31-15-12-22-6-9-27(10-7-22)33-16-13-26(14-17-33)32-30(37)18-23-4-2-1-3-5-23/h1-11,19,26,29,31,34-36H,12-18,20-21H2,(H,32,37)
PDB
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n/an/an/an/a 1.00E+3n/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay


Bioorg Med Chem Lett 24: 2625-30 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.069
BindingDB Entry DOI: 10.7270/Q2M32X96
More data for this
Ligand-Target Pair